Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 500577-51-5 | MDL No. : | MFCD20488083 |
Formula : | C29H42F3N9O9 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WHCQIPJAWCYHFT-HXSCNMCGSA-N |
M.W : | 717.69 | Pubchem ID : | 91759592 |
Synonyms : |
Cyclo
|
Chemical Name : | 2-((2S,5R,8S,11S)-8-(4-Aminobutyl)-5-benzyl-11-(3-guanidinopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid Trifluoroacetate (1:1) |
Num. heavy atoms : | 50 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.52 |
Num. rotatable bonds : | 14 |
Num. H-bond acceptors : | 14.0 |
Num. H-bond donors : | 11.0 |
Molar Refractivity : | 187.29 |
TPSA : | 308.02 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -13.08 cm/s |
Log Po/w (iLOGP) : | -0.52 |
Log Po/w (XLOGP3) : | -3.38 |
Log Po/w (WLOGP) : | -2.84 |
Log Po/w (MLOGP) : | -2.32 |
Log Po/w (SILICOS-IT) : | -0.9 |
Consensus Log Po/w : | -1.99 |
Lipinski : | 3.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 1.0 |
Muegge : | 5.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -1.33 |
Solubility : | 33.9 mg/ml ; 0.0473 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.51 |
Solubility : | 2.21 mg/ml ; 0.00307 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -6.1 |
Solubility : | 0.000571 mg/ml ; 0.000000796 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 5.94 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
[ 30741-72-1 ]
3-(2,5-Dioxo-4-phenylimidazolidin-4-yl)propanoic acid
Similarity: 0.60
[ 1005450-55-4 ]
(R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propanamide
Similarity: 0.58
[ 149709-44-4 ]
(2R,4S)-5-([1,1'-Biphenyl]-4-yl)-4-(3-carboxypropanamido)-2-methylpentanoic acid
Similarity: 0.58
[ 30741-72-1 ]
3-(2,5-Dioxo-4-phenylimidazolidin-4-yl)propanoic acid
Similarity: 0.60
[ 700376-58-5 ]
(1R,3S,5R)-2-Azabicyclo[3.1.0]hexane-3-carboxamide 2,2,2-trifluoroacetate
Similarity: 0.60
[ 1005450-55-4 ]
(R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propanamide
Similarity: 0.58
[ 700376-58-5 ]
(1R,3S,5R)-2-Azabicyclo[3.1.0]hexane-3-carboxamide 2,2,2-trifluoroacetate
Similarity: 0.60
[ 1005450-55-4 ]
(R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propanamide
Similarity: 0.58
[ 149709-44-4 ]
(2R,4S)-5-([1,1'-Biphenyl]-4-yl)-4-(3-carboxypropanamido)-2-methylpentanoic acid
Similarity: 0.58